5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide

C21H24N6O2 — CID 15990809

IUPAC5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)Cn2nnc(C(=O)Nc3cc(C)cc(C)c3)c2N)c1
InChIInChI=1S/C21H24N6O2/c1-12-5-13(2)8-16(7-12)23-18(28)11-27-20(22)19(25-26-27)21(29)24-17-9-14(3)6-15(4)10-17/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyJKVRSWPBCQLLEM-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.98
Rot. Bonds5

About 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide

5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide (PubChem CID 15990809) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide
PubChem CID15990809
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)Cn2nnc(C(=O)Nc3cc(C)cc(C)c3)c2N)c1
InChIInChI=1S/C21H24N6O2/c1-12-5-13(2)8-16(7-12)23-18(28)11-27-20(22)19(25-26-27)21(29)24-17-9-14(3)6-15(4)10-17/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyJKVRSWPBCQLLEM-UHFFFAOYSA-N
XLogP2.98
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxamide
CID 225435
5-amino-N-(3,5-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]triazole-4-carboxamide
CID 5309788
5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxamide
CID 3340803
3-(3,5-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200053
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
3-benzyl-6-phenyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 672604
5-Amino-N-(2-ethylphenyl)-1-{[(2-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 2134777
5-amino-N-(2,3-dimethylphenyl)-1-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 3239749
5-amino-N-(2,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 16008391
4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-(3-methylphenyl)-1H-1,2,3-triazol-5-amine
CID 3235731
3-[(4-Methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 3236484

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide (CID 15990809) is 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide is Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)Nc3cc(C)cc(C)c3)c2N)c1.
What is the InChIKey of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide?
The InChIKey is JKVRSWPBCQLLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-12-5-13(2)8-16(7-12)23-18(28)11-27-20(22)19(25-26-27)21(29)24-17-9-14(3)6-15(4)10-17/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide?
5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(3,5-dimethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 15990809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).